Crystallography Open Database

Information card for entry 8106850

Preview

Coordinates	8106850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N3 O2
Calculated formula	C23 H21 N3 O2
SMILES	c1(ccc(C)cc1)N1C(=O)/C(C(=N1)C)=C(\Nc1ccc(C)cc1)c1ccco1
Title of publication	Crystal structure of (Z)-4-(furan-2-yl(p-tolylamino)methylene)-3-methyl-1-p-tolyl-1H-pyrazol-5(4H)-one, C23H21N3O2
Authors of publication	Zhang, Bao-Qi; Zhang, Lin; Zhang, Heng-Qiang; Zhao, Cheng-Liang; Chen, Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	281 - 283
a	10.305 ± 0.003 Å
b	10.4528 ± 0.0016 Å
c	10.6351 ± 0.0017 Å
α	113.368 ± 0.003°
β	101.139 ± 0.004°
γ	101.31 ± 0.004°
Cell volume	983.4 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281684 (current)	2023-03-07	cif/ Adding structures of 8106850 via cif-deposit CGI script.	8106850.cif